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Lennard-Jones parameters for methane

✍ Scribed by R. C. Ahlert; W. Vogl


Publisher
American Institute of Chemical Engineers
Year
1966
Tongue
English
Weight
202 KB
Volume
12
Category
Article
ISSN
0001-1541

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Combinedab initio/empirical approach for
✍ Yin, Daxu; MacKerell, Alexander D. πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 213 KB πŸ‘ 2 views

Obtaining accurate Lennard᎐Jones L-J parameters is a vital part of the optimization of empirical force fields due to their significant contribution to condensed-phase properties. We present a novel approach to optimize L-J parameters via the use of ab initio data on interactions between rare gas ato